CID 49830

Vanilloylzygadenine

Structural Information

Molecular Formula
C35H49NO10
SMILES
C[C@H]1CC[C@H]2[C@@](C3[C@H]([C@@H]([C@]4(C5CCC6[C@]7([C@@]5(CC4C3CN2C1)O[C@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)O)OC)O)C)O)O)O)(C)O
InChI
InChI=1S/C35H49NO10/c1-17-5-10-25-32(3,41)27-19(16-36(25)15-17)20-14-33-24(34(20,42)29(39)28(27)38)9-8-23-31(33,2)12-11-26(35(23,43)46-33)45-30(40)18-6-7-21(37)22(13-18)44-4/h6-7,13,17,19-20,23-29,37-39,41-43H,5,8-12,14-16H2,1-4H3/t17-,19?,20?,23?,24?,25-,26-,27?,28+,29-,31-,32+,33-,34-,35+/m0/s1
InChIKey
NIEIJAOPLMFSMK-OYYCYGOVSA-N
Compound name
[(6S,9S,10S,12R,13S,14S,19S,22S,23R,25S)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 4-hydroxy-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

643.33563 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.34291 265.5
[M+Na]+ 666.32485 269.0
[M-H]- 642.32835 260.9
[M+NH4]+ 661.36945 265.9
[M+K]+ 682.29879 266.5
[M+H-H2O]+ 626.33289 254.0
[M+HCOO]- 688.33383 267.3
[M+CH3COO]- 702.34948 270.5
[M+Na-2H]- 664.31030 274.3
[M]+ 643.33508 269.2
[M]- 643.33618 269.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe